Structure-Aware Dual-Target Drug Design through Collaborative Learning of Pharmacophore Combination and Molecular Simulation
S. Chen, J. Xie, R. Ye, D. D. Xu, Y. Yang
AIxFuse generates dual-target drugs by learning pharmacophore fusion patterns that satisfy structural constraints from molecular docking, outperforming existing methods in success rate and binding free energy.
Chemical Science · Jan 1, 2024Peer-reviewedPharmacology & Toxicology